It uses the robust methods of a plane-wave basis set and pseudopotentials. Commercial users can purchase CASTEP as part of Biovia's Materials Studio package.CASTEP is a full-featured materials modelling code based on a first-principles quantum mechanical description of electrons and nuclei. In 2019 the free academic licence was extended to world-wide academic use (not just UK academia). Despite its commercialisation, CASTEP and its source code remained free to UK academics. The code was then redesigned and completely rewritten from 1999–2001 to make use of the features of modern Fortran, enable parallelism throughout the code and improve its software sustainability. In the mid 1990s it was commercialised by licensing it to Molecular Simulations International (the company was later purchased by Accelrys, in turn purchased by Biovia) in an arrangement through which the University of Cambridge received a share of the royalties, and much of the development remained with the original academic authors. It was then an academic code written in Fortran77. HistoryĬASTEP was created in the late 1980s and early 1990s in the TCM Group of the Cavendish Laboratory in Cambridge. It is the best alternative for a paid version of CASTEP, VASP etc. It is based on Density Functional Theory (DFT). Quantum ESPRESSO is an open-source software tool that is completely free. Using density functional theory, it can simulate a wide range of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. ĬASTEP is a leading code for calculating the properties of materials from first principles. Commercial users can purchase CASTEP as part of Biovia's Materials Studio package. CASTEP was created in the late 1980s and early 1990s in the TCM Group of the Cavendish Laboratory in Cambridge.
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